Molecule

ID:4424

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅ClN₂O₆S₂
Molecular Mass
454.9045
Exact Mass
454.00600589
Charge
0
InChI
InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3
InChIKey
PHWXUGHIIBDVKD-UHFFFAOYSA-N
Canonic Smiles
O=C(c1sccc1S(=O)(=O)Nc1onc(c1Cl)C)Cc1cc2OCOc2cc1C
Isomeric Smiles
Clc1c(onc1C)NS(=O)(=O)c1c(scc1)C(=O)Cc1c(cc2OCOc2c1)C
Calculated Properties
JChem
Acid pKa
8.386258
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.0911784
LogD (pH = 7.4)
3.0540793
Log P
3.091686
Molar Refractivity
105.8045
Polarizability
41.36925
Polar Surface Area
107.73
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.35
LOG S
-4.4
Solubility (Water)
1.81e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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